5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid

C12H7F4NO2S — CID 107643616

IUPAC5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C12H7F4NO2S/c13-7-2-8(14)10(16)11(9(7)15)17-3-6-1-5(4-20-6)12(18)19/h1-2,4,17H,3H2,(H,18,19)
InChIKeyORZRKUJOOIZWCH-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.61
Rot. Bonds4

About 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid

5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid (PubChem CID 107643616) has the molecular formula C12H7F4NO2S and a molecular weight of 305.25 g/mol. Its IUPAC name is 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
PubChem CID107643616
Molecular FormulaC12H7F4NO2S
Molecular Weight305.25 g/mol
Exact Mass305.01
IUPAC Name5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(CNc2c(F)c(F)cc(F)c2F)c1
InChIInChI=1S/C12H7F4NO2S/c13-7-2-8(14)10(16)11(9(7)15)17-3-6-1-5(4-20-6)12(18)19/h1-2,4,17H,3H2,(H,18,19)
InChIKeyORZRKUJOOIZWCH-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carboxylic acid
CID 115564080
5-[(3-methylpentan-3-ylamino)methyl]thiophene-3-carboxylic acid
CID 106328425
5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
CID 107644110
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
CID 116698869
5-[[[2-(2,4-difluorophenyl)-2-hydroxypropyl]amino]methyl]thiophene-3-carboxylic acid
CID 167895497
5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]thiophene-3-carboxylic acid
CID 115356130
5-[[(6-chloro-2-methyl-3-pyridinyl)amino]methyl]thiophene-3-carboxylic acid
CID 114049317
5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]thiophene-3-carboxylic acid
CID 106145745
5-[(5-chloro-2-fluoroanilino)methyl]thiophene-3-carboxamide
CID 79614589
N-[(5-tert-butylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643619
5-[[2-(trifluoromethyl)anilino]methyl]thiophene-3-carboxamide
CID 79606552
5-[(5-carbamoyl-3-fluoro-2-methylanilino)methyl]thiophene-3-carboxamide
CID 79611958

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid (CID 107643616) is 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid is O=C(O)c1csc(CNc2c(F)c(F)cc(F)c2F)c1.
What is the InChIKey of 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid?
The InChIKey is ORZRKUJOOIZWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO2S/c13-7-2-8(14)10(16)11(9(7)15)17-3-6-1-5(4-20-6)12(18)19/h1-2,4,17H,3H2,(H,18,19).
What are the key properties of 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid?
5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,5,6-tetrafluoroanilino)methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 107643616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).